Variance prediction in sea

A method is presented for predicting the variance of the energy levels in a built-up system to accompany the mean values predicted by SEA. Closed form expressions for the variance are obtained in terms of the standard SEA parameters and an additional set of parameters αk that describe the nature of the power input to each subsystem k, and αks that describe the nature of the coupling between subsystems k and s.

Channel selective tunnelling through a nanographene assembly.

We report selective tunnelling through a nanographene intermolecular tunnel junction achieved via scanning tunnelling microscope tip functionalization with hexa-peri-hexabenzocoronene (HBC) molecules. This leads to an offset in the alignment between the energy levels of the tip and the molecular assembly, resulting in the imaging of a variety of distinct charge density patterns in the HBC assembly, not attainable using a bare metallic tip. Different tunnelling channels can be selected by the application of an electric field in the tunnelling junction, which changes the condition of the HBC on the tip. Density functional theory-based calculations relate the imaged HBC patterns to the calculated molecular orbitals at certain energy levels. These patterns bear a close resemblance to the π-orbital states of the HBC molecule calculated at the relevant energy levels, mainly below the Fermi energy of HBC. This correlation demonstrates the ability of an HBC functionalized tip as regards accessing an energy range that is restricted to the usual operating bias range around the Fermi energy with a normal metallic tip at room temperature. Apart from relating to molecular orbitals, some patterns could also be described in association with the Clar aromatic sextet formula. Our observations may help pave the way towards the possibility of controlling charge transport between organic interfaces.

A hybrid density functional view of native vacancies in gallium nitride.

We investigated the transition energy levels of the vacancy defects in gallium nitride by means of a hybrid density functional theory approach (DFT). We show that, in contrast to predictions from a recent study on the level of purely local DFT, the inclusion of screened exchange stabilizes the triply positive charge state of the nitrogen vacancy for Fermi energies close to the valence band. On the other hand, the defect levels associated with the negative charge states of the nitrogen vacancy hybridize with the conduction band and turn out to be energetically unfavorable, except for high n-doping. For the gallium vacancy, the increased magnetic splitting between up-spin and down-spin bands due to stronger exchange interactions in sX-LDA pushes the defect levels deeper into the band gap and significantly increases the associated charge transition levels. Based on these results, we propose the ϵ(0| - 1) transition level as an alternative candidate for the yellow luminescence in GaN.

Nanoengineering coaxial carbon nanotube-dual-polymer heterostructures.

We describe studies of new nanostructured materials consisting of carbon nanotubes wrapped in sequential coatings of two different semiconducting polymers, namely, poly(3-hexylthiophene) (P3HT) and poly(9,9'-dioctylfluorene-co-benzothiadiazole) (F8BT). Using absorption spectroscopy and steady-state and ultrafast photoluminescence measurements, we demonstrate the role of the different layer structures in controlling energy levels and charge transfer in both solution and film samples. By varying the simple solution processing steps, we can control the ordering and proportions of the wrapping polymers in the solid state. The resulting novel coaxial structures open up a variety of new applications for nanotube blends and are particularly promising for implementation into organic photovoltaic devices. The carbon nanotube template can also be used to optimize both the electronic properties and morphology of polymer composites in a much more controlled fashion than achieved previously, offering a route to producing a new generation of polymer nanostructures.

Oxygen vacancy defects in Ta2O5 showing long-range atomic re-arrangements

The structure, formation energy, and energy levels of the various oxygen vacancies in Ta2O5 have been calculated using the λ phase model. The intra-layer vacancies give rise to unusual, long-range bonding rearrangements, which are different for each defect charge state. The 2-fold coordinated intra-layer vacancy is the lowest cost vacancy and forms a deep level 1.5 eV below the conduction band edge. The 3-fold intra-layer vacancy and the 2-fold inter-layer vacancy are higher cost defects, and form shallower levels. The unusual bonding rearrangements lead to low oxygen migration barriers, which are useful for resistive random access memory applications. © 2014 AIP Publishing LLC.

The formation and electronic structures of 3d transition-metal atoms doped in silicon nanowires

Using first-principles methods, we systematically study the mechanism of defect formation and electronic structures for 3d transition-metal impurities (V, Cr, Mn, Fe, and Co) doped in silicon nanowires. We find that the formation energies of 3d transition-metal impurities with electrons or holes at the defect levels always increase as the diameters of silicon nanowires decrease, which suggests that self-purification, i.e., the difficulty of doping in silicon nanowires, should be an intrinsic effect. The calculated results show that the defect formation energies of Mn and Fe impurities are lower than those of V, Cr, and Co impurities in silicon nanowires. It indicates that Mn and Fe can easily occupy substitutional site in the interior of silicon nanowires. Moreover, they have larger localized moments, which means that they are good candidates for Si-based dilute magnetic semiconductor nanowires. The doping of Mn and Fe atom in silicon nanowires introduces a pair of energy levels with t(2) symmetry. One of which is dominated by 3d electrons of Mn or Fe, and the other by neighboring dangling bonds of Si vacancies. In addition, a set of nonbonding states localized on the transition-metal atom with e symmetry is also introduced. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.3000445]

Anisotropic exchange splitting of excitons in (001)GaAs/Al0.3Ga0.7As superlattice studied by reflectance difference spectroscopy

Anisotropic exchange splitting (AES) is induced by the joint effects of the electron-hole exchange interaction and the symmetry reduction in quantum wells and quantum dots. A model has been developed to quantitatively obtain the electron-hole exchange energy and the hole-mixing energy of quantum wells and superlattices. In this model, the AES and the degree of polarization can both be obtained from the reflectance difference spectroscopy. Thus the electron-hole exchange energy and the hole-mixing energy can be completely separated and quantitatively deduced. By using this model, a (001)5 nm GaAs/7 nm Al0.3Ga0.7As superlattice sample subjected to [110] uniaxial strains has been investigated in detail. The n=1 heavy-hole (1H1E) exciton can be analyzed by this model. We find that the AES of quantum wells can be linearly tuned by the [110] uniaxial strains. The small uniaxial strains can only influence the hole-mixing interaction of quantum wells, but have almost no contribution to the electron-hole exchange interaction. (c) 2008 American Institute of Physics.

First principle study of Mg, Si and Mn co-doped GaN

Calculations of electronic structures and optical properties of Mg (or Si) and Mn co-doped GaN were carried out by means of first-principle plane-wave pesudopotential (PWP) based on density functional theory - The spin polarized impurity bands of deep energy levels were found for both systems. They are half metallic and suitable for spin injectors. Compared with GaN Mn, GaN Mn-Mg exhibits a significant increase in T-C 1 while the 1.3 eV absorption peak in GaN Mn disappears due to addition of Mg. In addition, a strong absorption peak due to T-4(1) (F) -> T-4(2) (F) transition of Mn4+ were observed near 1.1 eV. Nevertheless, GaN Mn-Si failed to show increase of T-C, and the absorption peak was not observed at the low energy side.

Effects of Sb, N, and period on the electronic properties of GaAs/GaInNAsSb superlattices

We have calculated the bond distributions and atom positions of GaAs/GalnNAsSb superlattices using Keating's semiempirical valence force field (VFF) model and Monte Carlo simulation. The electronic structures of the superlattices are calculated using folded spectrum method (FSM) combined with an empirical pseudopotential (EP) proposed by Williamson et al.. The effects of N and Sb on superlattice energy levels are discussed. We find that the deterioration of the optical properties induced by N can be explained by the localization of the conduction-band states around the N atom. The electron and hole effective masses of the superlattices are calculated and compared with the effective masses of the bulk GaAs and GaInAs.

Electronic properties of GaAs/GayIn1-yNxAs1-y-xSby superlattices

Using Keating's semiempirical valence force field model and Monte Carlo simulation, we calculate the bond distributions and atom positions of GaAs/GaInNAsSb superlattices. The electronic structures of the superlattices are calculated using the folded spectrum method combined with an empirical pseudopotential proposed by Williamson The effects of N and Sb on superlattice energy levels are discussed. The deterioration of the optical properties induced by N is explained by the localization of the conduction-band states around the N atom. The electron and hole effective masses of the superlattices are calculated and compared with the effective masses of the GaAs and GaInAs.

Effect of heavy boron doping on the electrical characteristics of SiGeHBTs

A modified version of the Jain-Roulston (J-R) model is developed that takes into account the compensation effect of B to Ge in strained SiGe layers for the first time. Based on this new model, the distribution of the bandgap narrowing (BGN) between the conduction and valence bands is calculated. The influence of this distribution on the transport characteristics of abrupt SiGe heterojunction bipolar transistors (HBTs) has been further considered by using the tunnelling and thermionic emission mechanisms instead of the drift and diffusion mechanisms at the interfaces where discontinuities in energy levels appear. The results show that our modified J-R model better fits the experimental values, and the energy band structure has a strong influence on electrical characteristics.

Stark and rashba effects in GaN nanowires

The effects of an external electric field on the electronic structure of GaN nanowires, as well as GaAs nanowires for comparison, are investigated theoretically. It is found that there is an anti-crossing effect in GaN nanowires caused by a small electric field, the hole energy levels, hole wave functions, and optical oscillator strengths change dramatically when the radius (R) is around a critical radius (R-c), while this effect is absent in GaAs nanowires. When R is slightly smaller than R-c, the highest hole states are optically dark in the absence of the electric field, and a small electric field can change them to be optically bright, due to the coupling of hole states brought by the field. The Rashba spin-orbit effect is also studied. The electron Rashba coefficient alpha increases linearly with the electric field. While the hole Rashba coefficients beta do not increase linearly, but have complicated relationships with the electric field.

Electronic structure and g factors of narrow-gap zinc-blende nanowires and nanorods

The Hamiltonian in the framework of eight-band effective-mass approximation of the zinc-blende nanowires and nanorods in the presence of external homogeneous magnetic field is given in the cylindrical coordinate. The electronic structure, optical properties, magnetic energy levels, and g factors of the nanowires and nanorods are calculated. It is found that the electron states consist of many hole-state components, due to the coupling of the conduction band and valence band. For the normal bands which are monotone functions of |k(z)|, long nanorods can be modeled by the nanowires, the energy levels of the nanorods approximately equal the values of the energy band E(k(z)) of the nanowires with the same radius at a special k(z), where k(z) is the wave vector in the wire direction. Due to the coupling of the states, some of the hole energy bands of the nanowires have their highest points at k(z)=0. Especially, the highest hole state of the InSb nanowires is not at the k(z)=0 point. It is an indirect band gap. For these abnormal bands, nanorods can not be modeled by the nanowires. The energy levels of the nanorods show an interesting plait-like pattern. The linear polarization factor is zero, when the aspect ratio L/2R is smaller than 1, and increases as the length increases. The g(z) and g(x) factors as functions of the k(z), radius R and length L are calculated for the wires and rods, respectively. For the wires, the g(z) of the electron ground state increases, and the g(z) of the hole ground state decreases first, then increases with the k(z) increasing. For the rods, the g(z) and g(x) of the electron ground state decrease as the R or the L increases. The g(x) of the hole ground state decreases, the g(z) of the hole ground state increases with the L increasing. The variation of the g(z) of the wires with the k(z) is in agreement with the variation of the g(z) of the rods with the L.

AlGaInAs narrow stripe selective growth on substrates patterned with different mask designs

We have performed a narrow stripe selective growth of oxide-free A1GaInAs waveguides on InP substrates patterned with pairs of SiO2 mask stripes under optimized growth conditions. The mask stripe width varied from 0 to 40 mu m, while the window region width between a pair of mask stripes was fixed at 1.5, 2.5 or 3.5 mu m. Flat and smooth A1GaInAs waveguides covered by specific InP layers are successfully grown on substrates patterned with different mask designs. The thickness enhancement ratio and the photoluminescence (PL) spectrum of the A1GaInAs narrow stripe waveguides are strongly dependent on the mask stripe width and the window region width. In particular, a large PL wavelength shift of 79 nm and a PL FWHM of less than 64 meV are obtained simultaneously with a small mask stripe width varying from 0 to 40 mu m when the window region width is 1.5 mu m. We present some possible interpretations of the experimental observations in considering both the migration effect from a masked region and the lateral vapour diffusion effect.

Aluminium doping induced enhancement of p-d coupling in ZnO

Valence-band type Auger lines in Al doped and undoped ZnO were comparatively studied with the corresponding core level x-ray photoelectron spectrography (XPS) spectra as references. Then the shift trend of energy levels in the valence band was that p and p-s-d states move upwards but e and p-d states downwards with increasing Al concentration. The decreased energy of the Zn 3d state is larger than the increased energy of the 0 2p state, indicating the lowering of total energy. This may indicate that Al doping could induce the enhancement of p-d coupling in ZnO, which originates from stronger Al-O hybridization. The shifts of these states and the mechanism were confirmed by valence band XPS spectra and 0 K-edge x-ray absorption spectrography (XAS) spectra. Finally, some previously reported phenomena are explained based on the Al doping induced enhancement of p-d coupling.